ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C37H63F3N4O11 — CID 164540779

About ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 164540779) has the molecular formula C37H63F3N4O11 and a molecular weight of 796.92 g/mol. Its IUPAC name is ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 164540779
• Molecular Formula: C37H63F3N4O11
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.44
• IUPAC Name: ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC.CC.O=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN2CCC[C@H]2CO)nn1)Oc1c(F)cc(F)cc1F
• InChI: InChI=1S/C33H51F3N4O11.2C2H6/c34-27-22-30(35)33(31(36)23-27)51-32(42)3-7-43-10-13-46-16-17-48-15-12-45-9-6-40-24-28(37-38-40)26-50-21-20-49-19-18-47-14-11-44-8-5-39-4-1-2-29(39)25-41;2*1-2/h22-24,29,41H,1-21,25-26H2;2*1-2H3/t29-;;/m0../s1
• InChIKey: FNADTIVQJNZHRX-UJXPALLWSA-N
• XLogP: 3.83
• TPSA: 154.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 164540779) is ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC.CC.O=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN2CCC[C@H]2CO)nn1)Oc1c(F)cc(F)cc1F.

What is the InChIKey of ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is FNADTIVQJNZHRX-UJXPALLWSA-N. The full InChI is InChI=1S/C33H51F3N4O11.2C2H6/c34-27-22-30(35)33(31(36)23-27)51-32(42)3-7-43-10-13-46-16-17-48-15-12-45-9-6-40-24-28(37-38-40)26-50-21-20-49-19-18-47-14-11-44-8-5-39-4-1-2-29(39)25-41;2*1-2/h22-24,29,41H,1-21,25-26H2;2*1-2H3/t29-;;/m0../s1.

What are the key properties of ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 796.92 g/mol, XLogP of 3.83, 31 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 164540779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).